Details of Grant

EPSRC Reference:

EP/L000202/1

Title:

MATERIALS CHEMISTRY HIGH END COMPUTING CONSORTIUM

Principal Investigator:

Other Investigators:

Woodley, Professor SM	Shluger, Professor A	Harding, Professor J
De Leeuw, Professor NH	Day, Professor GM	Willock, Dr DJ
Harrison, Professor N	Islam, Professor MS	Slater, Professor B

Researcher Co-Investigators:

Project Partners:

Department:

Chemistry

Organisation:

UCL

Scheme:

Standard Research - NR1

Starts:

01 November 2013

Ends:

31 October 2018

Value (£):

384,733

EPSRC Research Topic Classifications:

Biomaterials	Catalysis & Applied Catalysis
High Performance Computing	Materials Characterisation
Materials Synthesis & Growth	Surfaces & Interfaces

EPSRC Industrial Sector Classifications:

Chemicals

Related Grants:

Panel History:

Panel Date	Panel Name	Outcome
04 Feb 2013	HEC Consortia	Announced
04 Feb 2013	HEC Consortia	Announced

Summary on Grant Application Form

High End Computing (HEC) offers exciting opportunities in understanding, developing and increasingly predicting the properties of complex materials; and the scope and power of the techniques continues to expand as the capability of the hardware grows. This project will build on the expertise in the UK Materials Chemistry High End Computing Consortium, in order to exploit the world-leading UK HEC facilities in a wide-ranging programme of research in the chemistry and physics of functional materials, i.e. materials that have important properties and applications. The project will have eight main thematic areas. Energy materials are clearly of key importance, and simulations with HEC offer the opportunity of rapid progress both in modelling and predicting the properties of materials used in energy storage devices, including both batteries and fuel cells; and in materials employed in energy generation technologies. In catalytic science, we will develop realistic models of several key catalytic systems including those used in selective oxidation of hydrocarbons. Surfaces and interfaces control many materials properties and processes including crystal growth and dissolution; simulations are now vital in developing detailed and realistic models. Research into environmental materials is developing rapidly, and simulations offer new opportunities to probe problems such as the immobilisation of pollutants by minerals and the encapsulation of radioactive waste. Defect and nano-chemistry have extensive applications in both catalysis and electronics, and large-scale simulations are essential to understand fundamental structural and electronic properties. Biomaterials science has developed into an exciting and challenging field, and simulations will provide insights into the properties of composites and the fundamental processes of biomineralisation. "Soft Matter" poses novel and fascinating problems, particularly relating to the properties of colloids, polymers and gels of importance in biological systems.

To undertake these difficult and challenging simulations we will need computer code that is optimised for performance on the latest generation of HEC facilities, and the project will play a leading role in the development of code, which can exploit the new facilities.

Key Findings

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Potential use in non-academic contexts

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Impacts

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Summary
Date Materialised

Sectors submitted by the Researcher

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Project URL:

Further Information:

Organisation Website: